2-[(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 823693
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H23N5O2/c1-26-17-5-3-15(4-6-17)19-16(13-23-24-19)14-25-11-7-18(8-12-25)27-20-21-9-2-10-22-20/h2-6,9-10,13,18H,7-8,11-12,14H2,1H3,(H,23,24)
• InChIKey: WYNUQEHYRYZLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• 别名: 2-[(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.527598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.049376857
• LogD (pH = 7.4): 1.7221746
• Log P: 2.5017178
• 摩尔折射率: 104.11 cm^3
• 极化性: 40.934937 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.62
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6